(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate

C16H11ClF3NO5 — CID 55543141

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)OCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H11ClF3NO5/c17-11-4-9(5-12-14(11)26-8-25-12)7-24-13(22)6-21-3-1-2-10(15(21)23)16(18,19)20/h1-5H,6-8H2
InChIKeyNQBODCSTBUMYPZ-UHFFFAOYSA-N
MW389.71 g/mol
LogP2.99
Rot. Bonds4

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 55543141) has the molecular formula C16H11ClF3NO5 and a molecular weight of 389.71 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID55543141
Molecular FormulaC16H11ClF3NO5
Molecular Weight389.71 g/mol
Exact Mass389.03
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)OCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H11ClF3NO5/c17-11-4-9(5-12-14(11)26-8-25-12)7-24-13(22)6-21-3-1-2-10(15(21)23)16(18,19)20/h1-5H,6-8H2
InChIKeyNQBODCSTBUMYPZ-UHFFFAOYSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 24557972
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7603505
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
CID 71887951
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603256
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
CID 7603501
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate (CID 55543141) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate is O=C(Cn1cccc(C(F)(F)F)c1=O)OCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is NQBODCSTBUMYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO5/c17-11-4-9(5-12-14(11)26-8-25-12)7-24-13(22)6-21-3-1-2-10(15(21)23)16(18,19)20/h1-5H,6-8H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 389.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 55543141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).